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Re2Cl6O

Alexandria ALEX

Alex-ID: agm005652019 · Space group: C2/c (#15)

Basic Information

Formula
Re2Cl6O
Alex-ID
agm005652019
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
655.76
ų
Cell a
7.2544
Å
Cell b
7.2544
Å
Cell c
15.9720
Å
α angle
106.57
°
β angle
106.57
°
γ angle
113.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Re2Cl6O
Re
4.00 · 22.2%
Cl
12.00 · 66.7%
O
2.00 · 11.1%

Energy & Stability

Energy above hull
0.2002
eV/atom
Formation energy
-1.0697
eV/atom
Corrected total energy
-94.0101
eV
Raw total energy
-92.6055
eV

Electronic Structure

Indirect band gap
0.8353
eV
Direct band gap
0.8353
eV
DOS at Fermi level
-0.6007
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_3087_spg15

Decomposition

ReCl4O ReCl3 ReO3

Computed at

2023-07-09 15:19:43.152820

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005652019).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005652019
data_agm005652019
_cell_length_a     7.25437
_cell_length_b     7.25437
_cell_length_c     15.97204
_cell_angle_alpha  106.57295
_cell_angle_beta   106.57293
_cell_angle_gamma  113.80725
_cell_volume       655.76042
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Re1 Re 0.57312 0.18013 0.27012 1.00000
  Re2 Re 0.81987 0.42688 0.22988 1.00000
  Re3 Re 0.42688 0.81987 0.72988 1.00000
  Re4 Re 0.18013 0.57312 0.77012 1.00000
  Cl1 Cl 0.45205 0.58304 0.61348 1.00000
  Cl2 Cl 0.41696 0.54795 0.88652 1.00000
  Cl3 Cl 0.54795 0.41696 0.38652 1.00000
  Cl4 Cl 0.58304 0.45205 0.11348 1.00000
  Cl5 Cl 0.02252 0.65067 0.87317 1.00000
  Cl6 Cl 0.34933 0.97748 0.62683 1.00000
  Cl7 Cl 0.97748 0.34933 0.12683 1.00000
  Cl8 Cl 0.65067 0.02252 0.37317 1.00000
  Cl9 Cl 0.23463 0.98014 0.14334 1.00000
  Cl10 Cl 0.01986 0.76537 0.35666 1.00000
  Cl11 Cl 0.76537 0.01986 0.85666 1.00000
  Cl12 Cl 0.98014 0.23463 0.64334 1.00000
  O1 O 0.82111 0.17889 0.25000 1.00000
  O2 O 0.17889 0.82111 0.75000 1.00000
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